(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione

C19H21N5O5 — CID 7279568

IUPAC(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1
InChIInChI=1S/C19H21N5O5/c1-2-29-15-6-3-13(4-7-15)23-18(25)11-16(19(23)26)20-9-10-21-17-8-5-14(12-22-17)24(27)28/h3-8,12,16,20H,2,9-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyZKLPAGVDBAQZPP-INIZCTEOSA-N
MW399.41 g/mol
LogP1.72
Rot. Bonds9

About (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione

(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione (PubChem CID 7279568) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione
PubChem CID7279568
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1
InChIInChI=1S/C19H21N5O5/c1-2-29-15-6-3-13(4-7-15)23-18(25)11-16(19(23)26)20-9-10-21-17-8-5-14(12-22-17)24(27)28/h3-8,12,16,20H,2,9-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyZKLPAGVDBAQZPP-INIZCTEOSA-N
XLogP1.72
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione (CID 7279568) is (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H](NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione?
The InChIKey is ZKLPAGVDBAQZPP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-2-29-15-6-3-13(4-7-15)23-18(25)11-16(19(23)26)20-9-10-21-17-8-5-14(12-22-17)24(27)28/h3-8,12,16,20H,2,9-11H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione?
(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione has a molecular weight of 399.41 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 7279568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).